Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)

Lončarić, Ivor; Despoja, Vito

doi:10.1103/PhysRevB.90.075414

Scientific paper - Original scientific paper

Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)

Physical review B: Condensed matter and materials physics, 90 (2014), 7; 075414. https://doi.org/10.1103/PhysRevB.90.075414

Lončarić, Ivor; Despoja, Vito

Cite this document

APA 6th Edition

Lončarić, I. & Despoja, V. (2014). Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111). Physical review B: Condensed matter and materials physics, 90. (7). doi: 10.1103/PhysRevB.90.075414

MLA 8th Edition

Lončarić, Ivor and Vito Despoja. "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)." Physical review B: Condensed matter and materials physics, vol. 90, no. 7, 2014. https://doi.org/10.1103/PhysRevB.90.075414

Chicago 17th Edition

Lončarić, Ivor and Vito Despoja. "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)." Physical review B: Condensed matter and materials physics 90, no. 7 (2014). https://doi.org/10.1103/PhysRevB.90.075414

Harvard

Lončarić, I. and Despoja, V. (2014) 'Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)', Physical review B: Condensed matter and materials physics, 90(7). doi: 10.1103/PhysRevB.90.075414

Vancouver

Lončarić I, Despoja V. Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111). Physical review B: Condensed matter and materials physics [Internet]. 2014 [cited 2024 April 24];90(7). doi: 10.1103/PhysRevB.90.075414

IEEE

I. Lončarić and V. Despoja, "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)", Physical review B: Condensed matter and materials physics, vol. 90, no. 7, 2014. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:217:409151. [Accessed: 24 April 2024]

Cite this item: https://urn.nsk.hr/urn:nbn:hr:217:409151

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Metadata

Title (english)	Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
Author	Ivor Lončarić
Author	Vito Despoja
Author's institution	University of Zagreb Faculty of Science (Department of Physics)
Scientific / art field, discipline and subdiscipline	NATURAL SCIENCES Physics
Abstract (english)	We have benchmarked long range behavior of seven different van der Waals functionals comparing them with our ACF-RPA correlation calculations for graphene on a Ag(111) system. Correlation given by the second version of van der Waals density functional vdW-DF2 agrees remarkably well with our random phase approximation (RPA) calculation in the long range region. In the intermediate and shorter range regions combining vdW-DF2 correlation with proper exchange functional becomes important. We compared the results of the van der Waals functionals in this region to the previous RPA calculations and to some extent to experimental observations, and calculated that the combined vdW-DF2(C09x) or rev-vdW-DF2 functionals show satisfactory behavior.
Keywords (english)
Language	english
Publication type	Scientific paper - Original scientific paper
Publication status	Published
Peer review	Peer review - international
Publication version	Published version
Journal title	Physical review B: Condensed matter and materials physics
Numbering	vol. 90, no. 7, 075414
p-ISSN	1098-0121
e-ISSN	1550-235X
DOI	https://doi.org/10.1103/PhysRevB.90.075414
URN:NBN	urn:nbn:hr:217:409151
Publication	2014
Document URL	https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.075414
Type of resource	Text
Access conditions	Open access
Terms of use
Public note	Copyright (2014) by the American Physical Society. Received 15 May 2014; revised manuscript received 1 August 2014; published 18 August 2014.
Created on	2019-12-02 20:32:57